N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C57H36F8N10O4 — CID 162596332

About N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 162596332) has the molecular formula C57H36F8N10O4 and a molecular weight of 1076.96 g/mol. Its IUPAC name is N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• PubChem CID: 162596332
• Molecular Formula: C57H36F8N10O4
• Molecular Weight: 1076.96 g/mol
• Exact Mass: 1076.28
• IUPAC Name: N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
• SMILES: O=C(NC1=CC(Oc2ccccn2)=CN(c2cnc(-c3cc(C(=O)Nc4cc(-c5ccc(CO)cn5)cnc4-c4ccccc4)c(F)cc3C(F)(F)F)nc2)C1=C1C=CC=CC1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
• InChI: InChI=1S/C57H36F8N10O4/c58-44-25-43(57(63,64)65)39(23-40(44)54(77)73-47-20-35(46-16-15-32(31-76)26-69-46)27-70-50(47)33-10-3-1-4-11-33)53-71-28-36(29-72-53)75-30-37(79-49-14-7-8-17-66-49)21-48(51(75)34-12-5-2-6-13-34)74-55(78)41-22-38(52-67-18-9-19-68-52)42(24-45(41)59)56(60,61)62/h1-12,14-30,76H,13,31H2,(H,73,77)(H,74,78)
• InChIKey: NGNUWYJEMVIRCF-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 181.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.96
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 162596332) is N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(NC1=CC(Oc2ccccn2)=CN(c2cnc(-c3cc(C(=O)Nc4cc(-c5ccc(CO)cn5)cnc4-c4ccccc4)c(F)cc3C(F)(F)F)nc2)C1=C1C=CC=CC1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.

What is the InChIKey of N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

The InChIKey is NGNUWYJEMVIRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F8N10O4/c58-44-25-43(57(63,64)65)39(23-40(44)54(77)73-47-20-35(46-16-15-32(31-76)26-69-46)27-70-50(47)33-10-3-1-4-11-33)53-71-28-36(29-72-53)75-30-37(79-49-14-7-8-17-66-49)21-48(51(75)34-12-5-2-6-13-34)74-55(78)41-22-38(52-67-18-9-19-68-52)42(24-45(41)59)56(60,61)62/h1-12,14-30,76H,13,31H2,(H,73,77)(H,74,78).

What are the key properties of N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?

N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 1076.96 g/mol, XLogP of 12.00, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclohexa-2,4-dien-1-ylidene-1-[2-[4-fluoro-5-[[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]-5-pyridin-2-yloxy-3-pyridinyl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162596332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).